Dear .,
I am trying to work with OBRotor but not getting a few implementation details:
___________________________________________
OBRotor *rotor;
//code to intialize rotor
vector<double> torValues;
torValues = rotor->GetTorsionValues();
___________________________________________
1. What are the values that torValues has?
2. How is it decided? If this is through OBRotorRules, where should I be
looking
to take a look at it.
3. This does not seem like a list of "allowed" torsional values, because when I
use a direct mol.SetTorsion(.., .., .., .., value), I can re-set to a value
not
in the torValues list.
Thanks very much for any suggestions, I would appreciate it.
Best wishes,--
Prashanth Athri
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